The unfolding of new ailments not only affects the health of livestock but also reduces their productivity, which is a persistent problem in veterinary science. Many diseases do not have effective treatments. As a result, using molecular docking methods to determine the novel lead molecules for drug development is critical. Computerized methods are a valuable resource for the development of new drugs. The field of drug discovery and design has made significant progress due to so many advances in computer power and algorithms. Recent advances in computational approaches have enabled perfect prediction of molecular receptor–ligand interactions in the bound or complex states. The interaction between the small compounds and macromolecular targets could be studied well with the available software like AutoDock, AutoDock Vina, Glide, and Discovery Studio. With the help of molecular docking and virtual screening, these programs could be utilized for screening a wide range of potential compounds, exploring new compounds with specific binding properties, or testing existing drugs with different functional groups. Molecular docking is a very renowned in silico structure-based technique and widely employed in drug discovery research. Without having advanced knowledge of the chemical makeup of other target modulators, it becomes possible to find new therapeutic compounds, forestall the molecular level interaction of ligand and target, or delineate structure–activity correlations (SAR). By determining the binding affinities between receptors and ligands, molecular docking-based virtual screening can benefit in the discovery of active molecules from huge ligand databases.